GENERAL INFO

Title: 000004335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -912.003086597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1730 -5.3327 -0.1224 8.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0486 -102.4190 -106.8385 10.0283 1.0389 6.4921

JOB |

Energies

Energy Value Units
SCF Done: -912.003051757 Eh
Zero-point correction 0.245055 Eh
Thermal correction to Energy 0.263336 Eh
Thermal correction to Enthalpy 0.264280 Eh
Thermal correction to Gibbs Free Energy 0.195884 Eh
Sum of electronic and zero-point Energies -911.757997 Eh
Sum of electronic and thermal Energies -911.739716 Eh
Sum of electronic and thermal Enthalpies -911.738772 Eh
Sum of electronic and thermal Free Energies -911.807168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2421 5.2140 0.5145 8.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5361 -100.3468 -109.0531 9.4539 1.3507 -5.7377

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